tert-butyl (2S)-2-[5-[4-(7-bromo-1,5-naphthyridin-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C26H26BrN5O2 — CID 57462151

IUPACtert-butyl (2S)-2-[5-[4-(7-bromo-1,5-naphthyridin-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(Br)cnc4c3)cc2)[nH]1
InChIInChI=1S/C26H26BrN5O2/c1-26(2,3)34-25(33)32-10-4-5-23(32)24-30-15-22(31-24)17-8-6-16(7-9-17)18-11-20-21(28-13-18)12-19(27)14-29-20/h6-9,11-15,23H,4-5,10H2,1-3H3,(H,30,31)/t23-/m0/s1
InChIKeySICHBHFUICUKBS-QHCPKHFHSA-N
MW520.43 g/mol
LogP6.52
Rot. Bonds3

About tert-butyl (2S)-2-[5-[4-(7-bromo-1,5-naphthyridin-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-(7-bromo-1,5-naphthyridin-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 57462151) has the molecular formula C26H26BrN5O2 and a molecular weight of 520.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-(7-bromo-1,5-naphthyridin-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[4-(7-bromo-1,5-naphthyridin-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID57462151
Molecular FormulaC26H26BrN5O2
Molecular Weight520.43 g/mol
Exact Mass519.13
IUPAC Nametert-butyl (2S)-2-[5-[4-(7-bromo-1,5-naphthyridin-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(Br)cnc4c3)cc2)[nH]1
InChIInChI=1S/C26H26BrN5O2/c1-26(2,3)34-25(33)32-10-4-5-23(32)24-30-15-22(31-24)17-8-6-16(7-9-17)18-11-20-21(28-13-18)12-19(27)14-29-20/h6-9,11-15,23H,4-5,10H2,1-3H3,(H,30,31)/t23-/m0/s1
InChIKeySICHBHFUICUKBS-QHCPKHFHSA-N
XLogP6.52
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.43
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-(7-bromo-1,5-naphthyridin-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[4-(7-bromo-1,5-naphthyridin-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 57462151) is tert-butyl (2S)-2-[5-[4-(7-bromo-1,5-naphthyridin-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[4-(7-bromo-1,5-naphthyridin-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[4-(7-bromo-1,5-naphthyridin-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc4cc(Br)cnc4c3)cc2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-(7-bromo-1,5-naphthyridin-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is SICHBHFUICUKBS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26BrN5O2/c1-26(2,3)34-25(33)32-10-4-5-23(32)24-30-15-22(31-24)17-8-6-16(7-9-17)18-11-20-21(28-13-18)12-19(27)14-29-20/h6-9,11-15,23H,4-5,10H2,1-3H3,(H,30,31)/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-(7-bromo-1,5-naphthyridin-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[4-(7-bromo-1,5-naphthyridin-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 520.43 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[4-(7-bromo-1,5-naphthyridin-3-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57462151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).